N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C24H18ClF2N5O2 — CID 161448596

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 161448596) has the molecular formula C24H18ClF2N5O2 and a molecular weight of 481.89 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
• PubChem CID: 161448596
• Molecular Formula: C24H18ClF2N5O2
• Molecular Weight: 481.89 g/mol
• Exact Mass: 481.11
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
• SMILES: C#CC[C@@H](C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
• InChI: InChI=1S/C24H18ClF2N5O2/c1-3-4-15(2)32-14-30-21-10-16(9-20(22(21)32)17-11-28-13-29-12-17)23(33)31-18-5-7-19(8-6-18)34-24(25,26)27/h1,5-15H,4H2,2H3,(H,31,33)/t15-/m1/s1
• InChIKey: PQSHTOGGJFHISJ-OAHLLOKOSA-N
• XLogP: 5.50
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.89
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 161448596) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is C#CC[C@@H](C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?

The InChIKey is PQSHTOGGJFHISJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H18ClF2N5O2/c1-3-4-15(2)32-14-30-21-10-16(9-20(22(21)32)17-11-28-13-29-12-17)23(33)31-18-5-7-19(8-6-18)34-24(25,26)27/h1,5-15H,4H2,2H3,(H,31,33)/t15-/m1/s1.

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 481.89 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 161448596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).